Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1065392

Structure

InChI Key BELZJFWUNQWBES-UHFFFAOYSA-N
Smiles NCCCNCCCNCCCNCCCN
InChI
InChI=1S/C12H31N5/c13-5-1-7-15-9-3-11-17-12-4-10-16-8-2-6-14/h15-17H,1-14H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H31N5
Molecular Weight 245.26
AlogP -0.77
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 14.0
Polar Surface Area 88.13
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 13274-42-5
NORMAN SUSDAT
PubChem 83290
ChemSpider 75152.0